3-chloro-1-(cyanomethylamino)-7-[[6-(difluoromethoxy)-2-methyl-3-pyridinyl]methyl]-5,5-dimethyl-6,8-dihydro-2,7-naphthyridine-4-carbonitrile

C21H21ClF2N6O — CID 166474838

About 3-chloro-1-(cyanomethylamino)-7-[[6-(difluoromethoxy)-2-methyl-3-pyridinyl]methyl]-5,5-dimethyl-6,8-dihydro-2,7-naphthyridine-4-carbonitrile

3-chloro-1-(cyanomethylamino)-7-[[6-(difluoromethoxy)-2-methyl-3-pyridinyl]methyl]-5,5-dimethyl-6,8-dihydro-2,7-naphthyridine-4-carbonitrile (PubChem CID 166474838) has the molecular formula C21H21ClF2N6O and a molecular weight of 446.89 g/mol. Its IUPAC name is 3-chloro-1-(cyanomethylamino)-7-[[6-(difluoromethoxy)-2-methyl-3-pyridinyl]methyl]-5,5-dimethyl-6,8-dihydro-2,7-naphthyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 3-chloro-1-(cyanomethylamino)-7-[[6-(difluoromethoxy)-2-methyl-3-pyridinyl]methyl]-5,5-dimethyl-6,8-dihydro-2,7-naphthyridine-4-carbonitrile
• PubChem CID: 166474838
• Molecular Formula: C21H21ClF2N6O
• Molecular Weight: 446.89 g/mol
• Exact Mass: 446.14
• IUPAC Name: 3-chloro-1-(cyanomethylamino)-7-[[6-(difluoromethoxy)-2-methyl-3-pyridinyl]methyl]-5,5-dimethyl-6,8-dihydro-2,7-naphthyridine-4-carbonitrile
• SMILES: Cc1nc(OC(F)F)ccc1CN1Cc2c(NCC#N)nc(Cl)c(C#N)c2C(C)(C)C1
• InChI: InChI=1S/C21H21ClF2N6O/c1-12-13(4-5-16(28-12)31-20(23)24)9-30-10-15-17(21(2,3)11-30)14(8-26)18(22)29-19(15)27-7-6-25/h4-5,20H,7,9-11H2,1-3H3,(H,27,29)
• InChIKey: AMGZQIDMMYJCCM-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 97.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.89
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(cyanomethylamino)-7-[[6-(difluoromethoxy)-2-methyl-3-pyridinyl]methyl]-5,5-dimethyl-6,8-dihydro-2,7-naphthyridine-4-carbonitrile?

The IUPAC name of 3-chloro-1-(cyanomethylamino)-7-[[6-(difluoromethoxy)-2-methyl-3-pyridinyl]methyl]-5,5-dimethyl-6,8-dihydro-2,7-naphthyridine-4-carbonitrile (CID 166474838) is 3-chloro-1-(cyanomethylamino)-7-[[6-(difluoromethoxy)-2-methyl-3-pyridinyl]methyl]-5,5-dimethyl-6,8-dihydro-2,7-naphthyridine-4-carbonitrile.

What is the SMILES notation for 3-chloro-1-(cyanomethylamino)-7-[[6-(difluoromethoxy)-2-methyl-3-pyridinyl]methyl]-5,5-dimethyl-6,8-dihydro-2,7-naphthyridine-4-carbonitrile?

The canonical SMILES for 3-chloro-1-(cyanomethylamino)-7-[[6-(difluoromethoxy)-2-methyl-3-pyridinyl]methyl]-5,5-dimethyl-6,8-dihydro-2,7-naphthyridine-4-carbonitrile is Cc1nc(OC(F)F)ccc1CN1Cc2c(NCC#N)nc(Cl)c(C#N)c2C(C)(C)C1.

What is the InChIKey of 3-chloro-1-(cyanomethylamino)-7-[[6-(difluoromethoxy)-2-methyl-3-pyridinyl]methyl]-5,5-dimethyl-6,8-dihydro-2,7-naphthyridine-4-carbonitrile?

The InChIKey is AMGZQIDMMYJCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2N6O/c1-12-13(4-5-16(28-12)31-20(23)24)9-30-10-15-17(21(2,3)11-30)14(8-26)18(22)29-19(15)27-7-6-25/h4-5,20H,7,9-11H2,1-3H3,(H,27,29).

What are the key properties of 3-chloro-1-(cyanomethylamino)-7-[[6-(difluoromethoxy)-2-methyl-3-pyridinyl]methyl]-5,5-dimethyl-6,8-dihydro-2,7-naphthyridine-4-carbonitrile?

3-chloro-1-(cyanomethylamino)-7-[[6-(difluoromethoxy)-2-methyl-3-pyridinyl]methyl]-5,5-dimethyl-6,8-dihydro-2,7-naphthyridine-4-carbonitrile has a molecular weight of 446.89 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-1-(cyanomethylamino)-7-[[6-(difluoromethoxy)-2-methyl-3-pyridinyl]methyl]-5,5-dimethyl-6,8-dihydro-2,7-naphthyridine-4-carbonitrile is sourced from PubChem (CID 166474838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).